期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3454727
关键词
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资金
- Department of Science and Technology, New Delhi, India [SR/FTP/CS-42/2006]
- Council of Scientific and Industrial Research, New Delhi, India [01(2097)/07/EMR-II]
The importance of intersystem crossing dynamics for the O(P-3) + C2H2 reaction is demonstrated in this work. A direct dynamics trajectory surface hopping method has been employed to study the intersystem crossing effects. Our study reveals that there is a significant contribution from the spin nonconserving route to the chemical dynamics of the O(P-3) + C2H2 reaction, despite small spin-orbit coupling constant values (<70 cm(-1)). (C) 2010 American Institute of Physics. [doi:10.1063/1.3454727]
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